1,1,1-trifluoro-4-propyliminopentan-2-one

C8H12F3NO — CID 118001960

IUPAC1,1,1-trifluoro-4-propyliminopentan-2-one
SMILESCCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-4-12-6(2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+
InChIKeyFWPVEVQPMLAZDQ-WUXMJOGZSA-N
MW195.18 g/mol
LogP2.38
Rot. Bonds4

About 1,1,1-trifluoro-4-propyliminopentan-2-one

1,1,1-trifluoro-4-propyliminopentan-2-one (PubChem CID 118001960) has the molecular formula C8H12F3NO and a molecular weight of 195.18 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-propyliminopentan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-4-propyliminopentan-2-one
PubChem CID118001960
Molecular FormulaC8H12F3NO
Molecular Weight195.18 g/mol
Exact Mass195.09
IUPAC Name1,1,1-trifluoro-4-propyliminopentan-2-one
SMILESCCC/N=C(\C)CC(=O)C(F)(F)F
InChIInChI=1S/C8H12F3NO/c1-3-4-12-6(2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+
InChIKeyFWPVEVQPMLAZDQ-WUXMJOGZSA-N
XLogP2.38
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.18
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-propyliminopentan-2-one?
The IUPAC name of 1,1,1-trifluoro-4-propyliminopentan-2-one (CID 118001960) is 1,1,1-trifluoro-4-propyliminopentan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-4-propyliminopentan-2-one?
The canonical SMILES for 1,1,1-trifluoro-4-propyliminopentan-2-one is CCC/N=C(\C)CC(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-propyliminopentan-2-one?
The InChIKey is FWPVEVQPMLAZDQ-WUXMJOGZSA-N. The full InChI is InChI=1S/C8H12F3NO/c1-3-4-12-6(2)5-7(13)8(9,10)11/h3-5H2,1-2H3/b12-6+.
What are the key properties of 1,1,1-trifluoro-4-propyliminopentan-2-one?
1,1,1-trifluoro-4-propyliminopentan-2-one has a molecular weight of 195.18 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-propyliminopentan-2-one is sourced from PubChem (CID 118001960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).